(2R,3S)-2-[(1S,3aR,4S,6S,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-methoxyethoxymethoxy)-1,2,3,3a,4,5,6,8a-octahydroazulen-6-yl]-5-(1,3-dioxolan-2-yl)-3-methylpentan-1-ol

C29H54O7Si — CID 10030261

IUPAC(2R,3S)-2-[(1S,3aR,4S,6S,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-methoxyethoxymethoxy)-1,2,3,3a,4,5,6,8a-octahydroazulen-6-yl]-5-(1,3-dioxolan-2-yl)-3-methylpentan-1-ol
SMILESCOCCOCO[C@H]1CC[C@@H]2[C@H]1C=C[C@@H]([C@H](CO)[C@@H](C)CCC1OCCO1)C[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H54O7Si/c1-21(8-13-28-33-16-17-34-28)25(19-30)22-9-10-23-24(11-12-26(23)35-20-32-15-14-31-5)27(18-22)36-37(6,7)29(2,3)4/h9-10,21-28,30H,8,11-20H2,1-7H3/t21-,22+,23+,24+,25+,26-,27-/m0/s1
InChIKeyIHHXXCIGQNBRFC-WFCBXJKGSA-N
MW542.83 g/mol
LogP5.38
Rot. Bonds14

About (2R,3S)-2-[(1S,3aR,4S,6S,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-methoxyethoxymethoxy)-1,2,3,3a,4,5,6,8a-octahydroazulen-6-yl]-5-(1,3-dioxolan-2-yl)-3-methylpentan-1-ol

(2R,3S)-2-[(1S,3aR,4S,6S,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-methoxyethoxymethoxy)-1,2,3,3a,4,5,6,8a-octahydroazulen-6-yl]-5-(1,3-dioxolan-2-yl)-3-methylpentan-1-ol (PubChem CID 10030261) has the molecular formula C29H54O7Si and a molecular weight of 542.83 g/mol. Its IUPAC name is (2R,3S)-2-[(1S,3aR,4S,6S,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-methoxyethoxymethoxy)-1,2,3,3a,4,5,6,8a-octahydroazulen-6-yl]-5-(1,3-dioxolan-2-yl)-3-methylpentan-1-ol.

Molecular Properties

Compound Name(2R,3S)-2-[(1S,3aR,4S,6S,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-methoxyethoxymethoxy)-1,2,3,3a,4,5,6,8a-octahydroazulen-6-yl]-5-(1,3-dioxolan-2-yl)-3-methylpentan-1-ol
PubChem CID10030261
Molecular FormulaC29H54O7Si
Molecular Weight542.83 g/mol
Exact Mass542.36
IUPAC Name(2R,3S)-2-[(1S,3aR,4S,6S,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-methoxyethoxymethoxy)-1,2,3,3a,4,5,6,8a-octahydroazulen-6-yl]-5-(1,3-dioxolan-2-yl)-3-methylpentan-1-ol
SMILESCOCCOCO[C@H]1CC[C@@H]2[C@H]1C=C[C@@H]([C@H](CO)[C@@H](C)CCC1OCCO1)C[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H54O7Si/c1-21(8-13-28-33-16-17-34-28)25(19-30)22-9-10-23-24(11-12-26(23)35-20-32-15-14-31-5)27(18-22)36-37(6,7)29(2,3)4/h9-10,21-28,30H,8,11-20H2,1-7H3/t21-,22+,23+,24+,25+,26-,27-/m0/s1
InChIKeyIHHXXCIGQNBRFC-WFCBXJKGSA-N
XLogP5.38
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.83
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[(1S,3aR,4S,6S,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-methoxyethoxymethoxy)-1,2,3,3a,4,5,6,8a-octahydroazulen-6-yl]-5-(1,3-dioxolan-2-yl)-3-methylpentan-1-ol?
The IUPAC name of (2R,3S)-2-[(1S,3aR,4S,6S,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-methoxyethoxymethoxy)-1,2,3,3a,4,5,6,8a-octahydroazulen-6-yl]-5-(1,3-dioxolan-2-yl)-3-methylpentan-1-ol (CID 10030261) is (2R,3S)-2-[(1S,3aR,4S,6S,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-methoxyethoxymethoxy)-1,2,3,3a,4,5,6,8a-octahydroazulen-6-yl]-5-(1,3-dioxolan-2-yl)-3-methylpentan-1-ol.
What is the SMILES notation for (2R,3S)-2-[(1S,3aR,4S,6S,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-methoxyethoxymethoxy)-1,2,3,3a,4,5,6,8a-octahydroazulen-6-yl]-5-(1,3-dioxolan-2-yl)-3-methylpentan-1-ol?
The canonical SMILES for (2R,3S)-2-[(1S,3aR,4S,6S,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-methoxyethoxymethoxy)-1,2,3,3a,4,5,6,8a-octahydroazulen-6-yl]-5-(1,3-dioxolan-2-yl)-3-methylpentan-1-ol is COCCOCO[C@H]1CC[C@@H]2[C@H]1C=C[C@@H]([C@H](CO)[C@@H](C)CCC1OCCO1)C[C@@H]2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2R,3S)-2-[(1S,3aR,4S,6S,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-methoxyethoxymethoxy)-1,2,3,3a,4,5,6,8a-octahydroazulen-6-yl]-5-(1,3-dioxolan-2-yl)-3-methylpentan-1-ol?
The InChIKey is IHHXXCIGQNBRFC-WFCBXJKGSA-N. The full InChI is InChI=1S/C29H54O7Si/c1-21(8-13-28-33-16-17-34-28)25(19-30)22-9-10-23-24(11-12-26(23)35-20-32-15-14-31-5)27(18-22)36-37(6,7)29(2,3)4/h9-10,21-28,30H,8,11-20H2,1-7H3/t21-,22+,23+,24+,25+,26-,27-/m0/s1.
What are the key properties of (2R,3S)-2-[(1S,3aR,4S,6S,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-methoxyethoxymethoxy)-1,2,3,3a,4,5,6,8a-octahydroazulen-6-yl]-5-(1,3-dioxolan-2-yl)-3-methylpentan-1-ol?
(2R,3S)-2-[(1S,3aR,4S,6S,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-methoxyethoxymethoxy)-1,2,3,3a,4,5,6,8a-octahydroazulen-6-yl]-5-(1,3-dioxolan-2-yl)-3-methylpentan-1-ol has a molecular weight of 542.83 g/mol, XLogP of 5.38, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[(1S,3aR,4S,6S,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-methoxyethoxymethoxy)-1,2,3,3a,4,5,6,8a-octahydroazulen-6-yl]-5-(1,3-dioxolan-2-yl)-3-methylpentan-1-ol is sourced from PubChem (CID 10030261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).